5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C27H30ClN5O2S — CID 134190332

About 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 134190332) has the molecular formula C27H30ClN5O2S and a molecular weight of 524.09 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 134190332
• Molecular Formula: C27H30ClN5O2S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.18
• IUPAC Name: 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(N[C@@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C27H30ClN5O2S/c28-21-9-4-19(5-10-21)8-13-24-30-31-27(36-24)26(35)29-22-16-25(34)33(18-22)23-11-6-20(7-12-23)17-32-14-2-1-3-15-32/h4-7,9-12,22H,1-3,8,13-18H2,(H,29,35)/t22-/m1/s1
• InChIKey: WBJJNRHCHOVXGL-JOCHJYFZSA-N
• XLogP: 4.50
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 134190332) is 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(N[C@@H]1CC(=O)N(c2ccc(CN3CCCCC3)cc2)C1)c1nnc(CCc2ccc(Cl)cc2)s1.

What is the InChIKey of 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is WBJJNRHCHOVXGL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30ClN5O2S/c28-21-9-4-19(5-10-21)8-13-24-30-31-27(36-24)26(35)29-22-16-25(34)33(18-22)23-11-6-20(7-12-23)17-32-14-2-1-3-15-32/h4-7,9-12,22H,1-3,8,13-18H2,(H,29,35)/t22-/m1/s1.

What are the key properties of 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?

5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 524.09 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 134190332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).